2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase ID: 202819
• Molecular Formular: C24H32N4O6
• Molecular Mass: 472.53408
• Monoisotopic Mass: 472.23218476
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)NCC(=O)O)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CNC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H32N4O6/c1-24(2,3)34-23(33)27-19(12-16-13-25-18-7-5-4-6-17(16)18)22(32)28-10-8-15(9-11-28)21(31)26-14-20(29)30/h4-7,13,15,19,25H,8-12,14H2,1-3H3,(H,26,31)(H,27,33)(H,29,30)/t19-/m0/s1
• InChIKey: MADPRIOMRYXOEC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)acetic acid
• IUPAC Traditional name: ({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)acetic acid

Database IDs

• PubChem SID: 164258729
• PubChem CID: 16400375

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5246791
• LogD (pH = 7.4): -2.0298374
• Log P: 1.2767113
• Molar Refractivity: 123.8768 cm^3
• Polarizability: 49.13394 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds